methyl 2-ethyl-6-methoxy-5-[[4-(2-methylsulfanylphenyl)piperazine-1-carbothioyl]amino]pyridine-3-carboxylate

C22H28N4O3S2 — CID 22939042

IUPACmethyl 2-ethyl-6-methoxy-5-[[4-(2-methylsulfanylphenyl)piperazine-1-carbothioyl]amino]pyridine-3-carboxylate
SMILESCCc1nc(OC)c(NC(=S)N2CCN(c3ccccc3SC)CC2)cc1C(=O)OC
InChIInChI=1S/C22H28N4O3S2/c1-5-16-15(21(27)29-3)14-17(20(23-16)28-2)24-22(30)26-12-10-25(11-13-26)18-8-6-7-9-19(18)31-4/h6-9,14H,5,10-13H2,1-4H3,(H,24,30)
InChIKeyBEPXXCXNJQDIDF-UHFFFAOYSA-N
MW460.63 g/mol
LogP3.68
Rot. Bonds6

About methyl 2-ethyl-6-methoxy-5-[[4-(2-methylsulfanylphenyl)piperazine-1-carbothioyl]amino]pyridine-3-carboxylate

methyl 2-ethyl-6-methoxy-5-[[4-(2-methylsulfanylphenyl)piperazine-1-carbothioyl]amino]pyridine-3-carboxylate (PubChem CID 22939042) has the molecular formula C22H28N4O3S2 and a molecular weight of 460.63 g/mol. Its IUPAC name is methyl 2-ethyl-6-methoxy-5-[[4-(2-methylsulfanylphenyl)piperazine-1-carbothioyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethyl-6-methoxy-5-[[4-(2-methylsulfanylphenyl)piperazine-1-carbothioyl]amino]pyridine-3-carboxylate
PubChem CID22939042
Molecular FormulaC22H28N4O3S2
Molecular Weight460.63 g/mol
Exact Mass460.16
IUPAC Namemethyl 2-ethyl-6-methoxy-5-[[4-(2-methylsulfanylphenyl)piperazine-1-carbothioyl]amino]pyridine-3-carboxylate
SMILESCCc1nc(OC)c(NC(=S)N2CCN(c3ccccc3SC)CC2)cc1C(=O)OC
InChIInChI=1S/C22H28N4O3S2/c1-5-16-15(21(27)29-3)14-17(20(23-16)28-2)24-22(30)26-12-10-25(11-13-26)18-8-6-7-9-19(18)31-4/h6-9,14H,5,10-13H2,1-4H3,(H,24,30)
InChIKeyBEPXXCXNJQDIDF-UHFFFAOYSA-N
XLogP3.68
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.63
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 2-ethyl-6-methoxy-5-[[4-(2-methylsulfanylphenyl)piperazine-1-carbothioyl]amino]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 6-methoxy-5-[[4-(2-methoxyphenyl)piperazine-1-carbothioyl]amino]-2-methylpyridine-3-carboxylate
CID 54456522
N-(2-methoxyquinolin-3-yl)-4-(2-methylsulfanylphenyl)piperazine-1-carboxamide
CID 19357177
methoxyethane;1-[4-(2-methylsulfanylphenyl)piperazin-1-yl]ethanone
CID 144655686
4-(3,5-dimethoxyphenyl)-N-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)piperazine-1-carbothioamide
CID 54396849
N-(2-methoxy-5-methylphenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carboxamide
CID 23881277
N-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 18663086
methyl 6-methoxy-5-[[4-(2-methoxyphenyl)piperazine-1-carbonyl]sulfanylamino]-2-methylpyridine-3-carboxylate
CID 23446298
N-(3-cyanophenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carbothioamide
CID 3309121
methyl 5-ethyl-2-[(4-phenylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate
CID 19654364
N-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)-4-(2-prop-1-en-2-ylphenyl)piperazine-1-carboxamide
CID 19357014
2-ethyl-6-methoxy-5-[[4-(3,4,5-trimethoxyphenyl)piperazine-1-carbonyl]amino]pyridine-3-carboxylic acid
CID 21111621
methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]benzoate
CID 95911907

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-6-methoxy-5-[[4-(2-methylsulfanylphenyl)piperazine-1-carbothioyl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 2-ethyl-6-methoxy-5-[[4-(2-methylsulfanylphenyl)piperazine-1-carbothioyl]amino]pyridine-3-carboxylate (CID 22939042) is methyl 2-ethyl-6-methoxy-5-[[4-(2-methylsulfanylphenyl)piperazine-1-carbothioyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-ethyl-6-methoxy-5-[[4-(2-methylsulfanylphenyl)piperazine-1-carbothioyl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-ethyl-6-methoxy-5-[[4-(2-methylsulfanylphenyl)piperazine-1-carbothioyl]amino]pyridine-3-carboxylate is CCc1nc(OC)c(NC(=S)N2CCN(c3ccccc3SC)CC2)cc1C(=O)OC.
What is the InChIKey of methyl 2-ethyl-6-methoxy-5-[[4-(2-methylsulfanylphenyl)piperazine-1-carbothioyl]amino]pyridine-3-carboxylate?
The InChIKey is BEPXXCXNJQDIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S2/c1-5-16-15(21(27)29-3)14-17(20(23-16)28-2)24-22(30)26-12-10-25(11-13-26)18-8-6-7-9-19(18)31-4/h6-9,14H,5,10-13H2,1-4H3,(H,24,30).
What are the key properties of methyl 2-ethyl-6-methoxy-5-[[4-(2-methylsulfanylphenyl)piperazine-1-carbothioyl]amino]pyridine-3-carboxylate?
methyl 2-ethyl-6-methoxy-5-[[4-(2-methylsulfanylphenyl)piperazine-1-carbothioyl]amino]pyridine-3-carboxylate has a molecular weight of 460.63 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-6-methoxy-5-[[4-(2-methylsulfanylphenyl)piperazine-1-carbothioyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 22939042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).